N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

C22H31F9N4O8S — CID 118747131

IUPACN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(C1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2S.3C2HF3O2/c1-18(2)4-5-19-6-8-21-14-16(12-19)13-20(7-9-22-16)11-15-17-3-10-23-15;3*3-2(4,5)1(6)7/h3,10H,4-9,11-14H2,1-2H3;3*(H,6,7)
InChIKeyIAWAQDQVUDNFQL-UHFFFAOYSA-N
MW682.56 g/mol
LogP2.51
Rot. Bonds5

About N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747131) has the molecular formula C22H31F9N4O8S and a molecular weight of 682.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747131
Molecular FormulaC22H31F9N4O8S
Molecular Weight682.56 g/mol
Exact Mass682.17
IUPAC NameN,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(C1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2S.3C2HF3O2/c1-18(2)4-5-19-6-8-21-14-16(12-19)13-20(7-9-22-16)11-15-17-3-10-23-15;3*3-2(4,5)1(6)7/h3,10H,4-9,11-14H2,1-2H3;3*(H,6,7)
InChIKeyIAWAQDQVUDNFQL-UHFFFAOYSA-N
XLogP2.51
TPSA152.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747131) is N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCOCC2(C1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IAWAQDQVUDNFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.3C2HF3O2/c1-18(2)4-5-19-6-8-21-14-16(12-19)13-20(7-9-22-16)11-15-17-3-10-23-15;3*3-2(4,5)1(6)7/h3,10H,4-9,11-14H2,1-2H3;3*(H,6,7).
What are the key properties of N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 682.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).